Compound Detail

CHEMBL246825

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CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246825
Phase	Preclinical
Structure Type	MOL
InChI Key	OQUDOBWBBXQFHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

5.61

ALogP

HBA

HBD

66.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	8.14	8.14	7.2	1
Unchecked CHEMBL612545	EC50	7.33	6.625	47.0	2

Parameter	Value	Units	Species
AUC	6129.0	ng.hr.mL-1	Rattus norvegicus
CL	4.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	1508.44	nM	Rattus norvegicus
Cmax	16708.57	nM	Rattus norvegicus
Cmax	130.15	nM	Rattus norvegicus
F	71.0	%	Rattus norvegicus
T1/2	24.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	EC50	=	7.2	nM	8.14	Activity at RXRalpha by GAL4DNA cotransfection assay	17490875
Unchecked	EC50	=	47.0	nM	7.33	Activity at RXR-LXR heterodimer assessed as induction of ABCA1 mRNA	17490875
Unchecked	EC50	=	1200.0	nM	5.92	Activity at RXR-PPARgamma in human preadipocytes assessed as induction of adipoc...	17490875

PubMed	DOI	Target Context	# Activities
17490875	10.1016/j.bmcl.2007.01.049	Rattus norvegicus	27
17490875	10.1016/j.bmcl.2007.01.049	Unchecked	3
17490875	10.1016/j.bmcl.2007.01.049	Retinoic acid receptor RXR-alpha	2
17490875	10.1016/j.bmcl.2007.01.049	Mus musculus	1

Data from ChEMBL 36 via Core Engine